ID: ALA248484

Max Phase: Preclinical

Molecular Formula: C19H30BrNO4

Molecular Weight: 416.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/C(=O)N[C@H](C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C19H30BrNO4/c1-13(7-6-8-14(2)20)9-11-19(4,5)12-10-16(23)21-17(15(3)22)18(24)25/h8-10,12,15,17,22H,6-7,11H2,1-5H3,(H,21,23)(H,24,25)/b12-10+,13-9+,14-8+/t15-,17+/m1/s1

Standard InChI Key:  IOEVPABEUDQUKN-XERDEOGKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 416.36

Molecular Weight (Monoisotopic): 415.1358

AlogP: 3.93

#Rotatable Bonds: 10

Polar Surface Area: 86.63

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.05

CX Basic pKa:

CX LogP: 3.58

CX LogD: 0.45

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.37

Np Likeness Score: 1.05

References

1. Kitayama T, Iwabuchi R, Minagawa S, Sawada S, Okumura R, Hoshino K, Cappiello J, Utsumi R..  (2007)  Synthesis of a novel inhibitor against MRSA and VRE: preparation from zerumbone ring opening material showing histidine-kinase inhibition.,  17  (4): [PMID:17157007] [10.1016/j.bmcl.2006.11.015]

Source

Source(1):

• Scientific Literature